REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1i2m_1_C DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLXXXXXX KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GQEKFGGLRD GYYIQAQCAI IMFDVTSRVT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDIK DRKVKAKSIV FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LIGDPNLEFV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.919 176.000 -0.136 0.000 1.003 8 Q CA 0.000 55.756 55.803 -0.078 0.000 1.022 8 Q CB 0.000 28.696 28.738 -0.070 0.000 1.108 9 V N 3.540 123.353 119.914 -0.170 0.000 2.364 9 V HA 0.412 4.530 4.120 -0.003 0.000 0.272 9 V C -0.047 175.774 176.094 -0.455 0.000 1.036 9 V CA -0.258 61.851 62.300 -0.318 0.000 0.880 9 V CB 1.435 33.123 31.823 -0.224 0.000 0.991 9 V HN 0.566 nan 8.190 nan 0.000 0.460 10 Q N 3.759 123.190 119.800 -0.614 0.000 2.377 10 Q HA 0.728 5.067 4.340 -0.003 0.000 0.271 10 Q C -1.739 173.792 176.000 -0.781 0.000 1.077 10 Q CA -0.593 54.902 55.803 -0.513 0.000 0.820 10 Q CB 3.069 31.669 28.738 -0.231 0.000 1.347 10 Q HN 0.628 nan 8.270 nan 0.000 0.444 11 F N 0.560 120.454 119.950 -0.093 0.000 2.574 11 F HA 0.371 4.896 4.527 -0.003 0.000 0.313 11 F C -0.335 175.565 175.800 0.166 0.000 1.130 11 F CA -0.888 57.114 58.000 0.003 0.000 0.936 11 F CB 1.640 40.587 39.000 -0.088 0.000 1.219 11 F HN 0.150 nan 8.300 nan 0.000 0.445 12 K N 3.721 124.363 120.400 0.404 0.000 2.297 12 K HA 0.558 4.876 4.320 -0.003 0.000 0.286 12 K C -0.999 175.770 176.600 0.281 0.000 1.053 12 K CA -0.423 56.129 56.287 0.440 0.000 0.940 12 K CB 1.585 34.422 32.500 0.562 0.000 1.019 12 K HN 0.605 nan 8.250 nan 0.000 0.475 13 L N 3.779 125.062 121.223 0.100 0.000 2.381 13 L HA 0.392 4.730 4.340 -0.003 0.000 0.274 13 L C -1.183 175.274 176.870 -0.688 0.000 0.988 13 L CA -0.936 53.811 54.840 -0.154 0.000 0.824 13 L CB 1.738 43.827 42.059 0.049 0.000 1.263 13 L HN 0.367 nan 8.230 nan 0.000 0.410 14 V N 6.322 125.750 119.914 -0.811 0.000 2.439 14 V HA 0.461 4.580 4.120 -0.003 0.000 0.282 14 V C -0.716 175.059 176.094 -0.531 0.000 1.039 14 V CA -0.513 61.174 62.300 -1.023 0.000 0.913 14 V CB 1.707 33.119 31.823 -0.685 0.000 0.983 14 V HN 0.664 nan 8.190 nan 0.000 0.460 15 L N 8.593 129.547 121.223 -0.448 0.000 2.313 15 L HA 0.823 5.161 4.340 -0.003 0.000 0.283 15 L C -0.493 176.184 176.870 -0.320 0.000 1.013 15 L CA -0.006 54.636 54.840 -0.330 0.000 0.816 15 L CB 1.666 43.593 42.059 -0.220 0.000 1.236 15 L HN 0.654 nan 8.230 nan 0.000 0.419 16 V N 1.921 121.562 119.914 -0.456 0.000 3.040 16 V HA 1.132 5.251 4.120 -0.003 0.000 0.312 16 V C -0.158 175.406 176.094 -0.882 0.000 1.115 16 V CA 0.071 61.983 62.300 -0.647 0.000 0.998 16 V CB 1.234 32.511 31.823 -0.910 0.000 1.042 16 V HN 1.185 nan 8.190 nan 0.000 0.433 17 G N 0.936 109.178 108.800 -0.929 0.000 2.340 17 G HA2 0.408 4.367 3.960 -0.003 0.000 0.300 17 G HA3 0.408 4.367 3.960 -0.003 0.000 0.300 17 G C -1.864 172.971 174.900 -0.108 0.000 1.488 17 G CA -0.743 43.927 45.100 -0.716 0.000 0.878 17 G HN 0.867 nan 8.290 nan 0.000 0.618 18 D N -0.371 120.163 120.400 0.223 0.000 2.368 18 D HA 0.471 5.109 4.640 -0.003 0.000 0.240 18 D C 1.231 177.614 176.300 0.138 0.000 1.169 18 D CA 1.226 55.385 54.000 0.265 0.000 0.906 18 D CB 0.818 41.780 40.800 0.270 0.000 1.187 18 D HN 0.653 nan 8.370 nan 0.000 0.435 19 G N -0.982 107.907 108.800 0.147 0.000 2.483 19 G HA2 0.424 4.382 3.960 -0.003 0.000 0.248 19 G HA3 0.424 4.382 3.960 -0.003 0.000 0.248 19 G C 0.894 175.847 174.900 0.088 0.000 1.248 19 G CA -0.064 45.101 45.100 0.107 0.000 0.838 19 G HN 0.795 nan 8.290 nan 0.000 0.566 20 G N 0.448 109.288 108.800 0.066 0.000 2.136 20 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.242 20 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.242 20 G C 0.998 175.928 174.900 0.050 0.000 0.989 20 G CA 1.319 46.455 45.100 0.059 0.000 0.682 20 G HN 1.770 nan 8.290 nan 0.000 0.522 21 T N -2.439 112.135 114.554 0.033 0.000 3.122 21 T HA 0.477 4.825 4.350 -0.003 0.000 0.250 21 T C 2.016 176.697 174.700 -0.032 0.000 1.067 21 T CA 1.216 63.317 62.100 0.002 0.000 0.966 21 T CB 0.550 69.412 68.868 -0.010 0.000 1.002 21 T HN 2.131 nan 8.240 nan 0.000 0.542 22 G N 1.829 110.633 108.800 0.007 0.000 2.132 22 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.234 22 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.234 22 G C 0.774 175.697 174.900 0.038 0.000 0.989 22 G CA 0.375 45.498 45.100 0.037 0.000 0.676 22 G HN 0.544 nan 8.290 nan 0.000 0.522 23 K N -0.461 119.936 120.400 -0.006 0.000 2.026 23 K HA -0.064 4.254 4.320 -0.003 0.000 0.208 23 K C 2.649 179.292 176.600 0.073 0.000 1.048 23 K CA 1.820 58.108 56.287 0.001 0.000 0.929 23 K CB -0.328 32.140 32.500 -0.053 0.000 0.713 23 K HN 0.371 nan 8.250 nan 0.000 0.439 24 T N 0.821 115.404 114.554 0.048 0.000 2.652 24 T HA -0.147 4.202 4.350 -0.003 0.000 0.267 24 T C 1.983 176.729 174.700 0.077 0.000 1.039 24 T CA 1.973 64.096 62.100 0.038 0.000 1.153 24 T CB -0.467 68.427 68.868 0.043 0.000 0.863 24 T HN 0.276 nan 8.240 nan 0.000 0.428 25 T N 1.817 116.445 114.554 0.123 0.000 2.788 25 T HA -0.059 4.290 4.350 -0.003 0.000 0.268 25 T C 1.551 176.413 174.700 0.269 0.000 1.044 25 T CA 0.973 63.178 62.100 0.174 0.000 1.139 25 T CB -0.530 68.455 68.868 0.194 0.000 0.867 25 T HN 0.334 nan 8.240 nan 0.000 0.454 26 F N 1.881 121.879 119.950 0.080 0.000 2.095 26 F HA -0.146 4.379 4.527 -0.003 0.000 0.298 26 F C 2.187 178.049 175.800 0.103 0.000 1.104 26 F CA 0.907 58.880 58.000 -0.045 0.000 1.232 26 F CB -0.625 38.214 39.000 -0.268 0.000 0.987 26 F HN -0.065 nan 8.300 nan 0.000 0.475 27 V N 0.444 120.374 119.914 0.027 0.000 2.323 27 V HA -0.246 3.872 4.120 -0.003 0.000 0.244 27 V C 2.340 178.423 176.094 -0.019 0.000 1.041 27 V CA 1.991 64.244 62.300 -0.078 0.000 1.025 27 V CB -0.652 31.078 31.823 -0.156 0.000 0.656 27 V HN 0.219 nan 8.190 nan 0.000 0.451 28 K N -0.222 120.187 120.400 0.015 0.000 2.281 28 K HA -0.129 4.189 4.320 -0.003 0.000 0.203 28 K C 2.212 178.817 176.600 0.008 0.000 1.046 28 K CA 0.765 57.069 56.287 0.028 0.000 0.938 28 K CB -0.120 32.405 32.500 0.043 0.000 0.737 28 K HN 0.254 nan 8.250 nan 0.000 0.458 29 R N 0.041 120.557 120.500 0.028 0.000 2.236 29 R HA -0.023 4.315 4.340 -0.003 0.000 0.208 29 R C 0.616 176.745 176.300 -0.284 0.000 1.036 29 R CA 1.044 57.103 56.100 -0.067 0.000 1.001 29 R CB -0.209 30.136 30.300 0.076 0.000 0.896 29 R HN 0.379 nan 8.270 nan 0.000 0.464 30 H N -0.930 118.037 119.070 -0.171 0.000 2.487 30 H HA 0.328 4.883 4.556 -0.003 0.000 0.290 30 H C 0.165 175.323 175.328 -0.283 0.000 1.081 30 H CA -0.167 55.694 56.048 -0.311 0.000 1.116 30 H CB 0.332 29.807 29.762 -0.478 0.000 1.560 30 H HN -0.123 nan 8.280 nan 0.000 0.548 39 Y N -1.031 119.241 120.300 -0.048 0.000 2.546 39 Y HA -0.282 4.268 4.550 0.000 0.000 0.035 39 Y C 0.108 175.962 175.900 -0.078 0.000 1.737 39 Y CA 0.031 58.102 58.100 -0.048 0.000 1.389 39 Y CB -0.642 37.793 38.460 -0.041 0.000 2.036 39 Y HN 0.281 nan 8.280 nan 0.000 0.261 40 V N 2.421 122.335 119.914 -0.000 0.000 2.644 40 V HA 0.566 4.685 4.120 -0.003 0.000 0.295 40 V C 1.054 177.091 176.094 -0.096 0.000 1.053 40 V CA -0.153 62.059 62.300 -0.146 0.000 0.987 40 V CB 1.652 33.217 31.823 -0.430 0.000 1.006 40 V HN 1.004 nan 8.190 nan 0.000 0.472 41 A N 2.212 124.967 122.820 -0.109 0.000 2.209 41 A HA -0.000 4.318 4.320 -0.003 0.000 0.212 41 A C 1.831 179.349 177.584 -0.110 0.000 1.158 41 A CA 1.433 53.420 52.037 -0.084 0.000 0.742 41 A CB -0.413 18.546 19.000 -0.069 0.000 0.790 41 A HN 0.862 nan 8.150 nan 0.000 0.472 42 T N -0.912 113.540 114.554 -0.170 0.000 3.023 42 T HA 0.185 4.533 4.350 -0.003 0.000 0.249 42 T C 1.068 175.653 174.700 -0.192 0.000 1.050 42 T CA 0.916 62.899 62.100 -0.195 0.000 1.088 42 T CB 0.009 68.728 68.868 -0.249 0.000 0.946 42 T HN 0.294 nan 8.240 nan 0.000 0.480 43 L N -0.423 120.702 121.223 -0.164 0.000 2.878 43 L HA 0.498 4.837 4.340 -0.003 0.000 0.253 43 L C 1.890 178.778 176.870 0.029 0.000 1.135 43 L CA 0.380 55.189 54.840 -0.053 0.000 0.943 43 L CB -0.283 41.773 42.059 -0.005 0.000 1.307 43 L HN 0.290 nan 8.230 nan 0.000 0.545 44 G N 0.421 109.235 108.800 0.024 0.000 2.205 44 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.269 44 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.269 44 G C 0.472 175.554 174.900 0.302 0.000 0.977 44 G CA 0.649 45.819 45.100 0.117 0.000 0.652 44 G HN 0.209 nan 8.290 nan 0.000 0.539 45 V N 0.917 120.946 119.914 0.192 0.000 2.686 45 V HA 0.499 4.617 4.120 -0.003 0.000 0.295 45 V C 0.997 177.126 176.094 0.059 0.000 1.057 45 V CA -0.155 62.262 62.300 0.194 0.000 1.012 45 V CB 1.605 33.545 31.823 0.195 0.000 1.006 45 V HN 0.537 nan 8.190 nan 0.000 0.477 46 E N 4.565 124.630 120.200 -0.225 0.000 2.413 46 E HA 0.200 4.549 4.350 -0.003 0.000 0.263 46 E C -1.017 175.439 176.600 -0.240 0.000 1.015 46 E CA -0.405 55.629 56.400 -0.610 0.000 0.916 46 E CB 1.247 30.387 29.700 -0.933 0.000 0.947 46 E HN 0.466 nan 8.360 nan 0.000 0.440 47 V N 4.033 123.806 119.914 -0.236 0.000 2.567 47 V HA 0.164 4.282 4.120 -0.003 0.000 0.289 47 V C -0.740 175.250 176.094 -0.173 0.000 1.049 47 V CA -0.514 61.800 62.300 0.022 0.000 0.969 47 V CB 1.162 33.026 31.823 0.068 0.000 0.995 47 V HN 0.678 nan 8.190 nan 0.000 0.471 48 H N 4.710 123.837 119.070 0.095 0.000 2.725 48 H HA 0.334 4.889 4.556 -0.002 0.000 0.283 48 H C -2.497 172.874 175.328 0.073 0.000 1.110 48 H CA -2.044 54.035 56.048 0.053 0.000 1.289 48 H CB 0.864 30.657 29.762 0.051 0.000 1.400 48 H HN 0.433 nan 8.280 nan 0.000 0.493 49 P HA 0.003 nan 4.420 nan 0.000 0.265 49 P C -0.555 176.776 177.300 0.052 0.000 1.222 49 P CA 0.129 63.282 63.100 0.089 0.000 0.767 49 P CB 0.848 32.566 31.700 0.031 0.000 0.801 50 L N 4.741 126.020 121.223 0.093 0.000 2.277 50 L HA 0.361 4.699 4.340 -0.003 0.000 0.284 50 L C 0.202 177.051 176.870 -0.035 0.000 1.028 50 L CA -1.084 53.736 54.840 -0.033 0.000 0.835 50 L CB 1.627 43.686 42.059 0.000 0.000 1.215 50 L HN 0.083 nan 8.230 nan 0.000 0.425 51 V N 3.515 123.270 119.914 -0.266 0.000 2.407 51 V HA 0.390 4.508 4.120 -0.003 0.000 0.278 51 V C -0.320 175.420 176.094 -0.591 0.000 1.037 51 V CA -0.227 61.900 62.300 -0.288 0.000 0.900 51 V CB 1.213 32.851 31.823 -0.308 0.000 0.983 51 V HN 0.337 nan 8.190 nan 0.000 0.459 52 F N 2.749 122.444 119.950 -0.426 0.000 2.467 52 F HA 0.514 5.039 4.527 -0.003 0.000 0.336 52 F C 0.386 175.904 175.800 -0.470 0.000 1.123 52 F CA -0.647 57.016 58.000 -0.562 0.000 0.964 52 F CB 1.133 39.619 39.000 -0.856 0.000 1.136 52 F HN 0.489 nan 8.300 nan 0.000 0.447 53 H N 0.556 119.577 119.070 -0.082 0.000 2.527 53 H HA 0.542 5.097 4.556 -0.002 0.000 0.321 53 H C 0.364 175.725 175.328 0.055 0.000 1.087 53 H CA -0.264 55.776 56.048 -0.014 0.000 1.337 53 H CB 1.310 31.058 29.762 -0.023 0.000 1.440 53 H HN 0.715 nan 8.280 nan 0.000 0.490 54 T N -0.799 113.895 114.554 0.232 0.000 2.742 54 T HA 0.095 4.444 4.350 -0.003 0.000 0.282 54 T C 0.872 175.682 174.700 0.183 0.000 1.025 54 T CA -1.077 61.183 62.100 0.266 0.000 1.020 54 T CB 1.005 70.075 68.868 0.336 0.000 1.317 54 T HN 0.676 nan 8.240 nan 0.000 0.538 55 N N 0.011 118.811 118.700 0.166 0.000 2.434 55 N HA 0.043 4.782 4.740 -0.003 0.000 0.196 55 N C 0.559 176.123 175.510 0.090 0.000 1.183 55 N CA -0.204 52.912 53.050 0.109 0.000 0.849 55 N CB -0.197 38.346 38.487 0.093 0.000 0.992 55 N HN 0.459 nan 8.380 nan 0.000 0.460 56 R N -0.139 120.424 120.500 0.106 0.000 2.590 56 R HA 0.340 4.678 4.340 -0.003 0.000 0.410 56 R C 0.348 176.698 176.300 0.082 0.000 1.010 56 R CA 0.331 56.481 56.100 0.084 0.000 1.155 56 R CB 0.447 30.799 30.300 0.086 0.000 1.455 56 R HN 0.322 nan 8.270 nan 0.000 0.567 57 G N 2.487 111.343 108.800 0.093 0.000 2.663 57 G HA2 -0.167 3.792 3.960 -0.003 0.000 0.686 57 G HA3 -0.167 3.792 3.960 -0.003 0.000 0.686 57 G C -2.964 172.006 174.900 0.117 0.000 1.288 57 G CA -1.110 44.044 45.100 0.089 0.000 0.836 57 G HN -0.065 nan 8.290 nan 0.000 0.584 58 P HA 0.510 nan 4.420 nan 0.000 0.271 58 P C -0.280 177.031 177.300 0.017 0.000 1.216 58 P CA 0.055 63.216 63.100 0.102 0.000 0.776 58 P CB 0.850 32.634 31.700 0.141 0.000 0.881 59 I N 2.346 122.909 120.570 -0.012 0.000 2.447 59 I HA 0.340 4.509 4.170 -0.003 0.000 0.287 59 I C 0.420 176.477 176.117 -0.099 0.000 1.023 59 I CA -0.826 60.440 61.300 -0.057 0.000 1.083 59 I CB 2.348 40.349 38.000 0.002 0.000 1.245 59 I HN 0.232 nan 8.210 nan 0.000 0.434 60 K N 6.317 126.617 120.400 -0.166 0.000 2.206 60 K HA 0.530 4.848 4.320 -0.003 0.000 0.264 60 K C -1.667 174.859 176.600 -0.123 0.000 0.967 60 K CA -0.396 55.838 56.287 -0.089 0.000 0.844 60 K CB 1.107 33.566 32.500 -0.069 0.000 1.099 60 K HN 0.316 nan 8.250 nan 0.000 0.441 61 F N 2.973 123.042 119.950 0.199 0.000 2.361 61 F HA 0.290 4.816 4.527 -0.003 0.000 0.364 61 F C -0.063 175.856 175.800 0.198 0.000 1.117 61 F CA -0.633 57.514 58.000 0.245 0.000 1.071 61 F CB 1.321 40.503 39.000 0.303 0.000 1.188 61 F HN 0.520 nan 8.300 nan 0.000 0.464 62 N N 3.044 121.967 118.700 0.372 0.000 2.521 62 N HA 0.333 5.071 4.740 -0.003 0.000 0.236 62 N C -1.092 174.666 175.510 0.413 0.000 1.067 62 N CA -0.320 52.928 53.050 0.329 0.000 0.939 62 N CB 0.936 39.595 38.487 0.286 0.000 1.201 62 N HN 0.183 nan 8.380 nan 0.000 0.511 63 V N 2.433 122.566 119.914 0.365 0.000 2.481 63 V HA 0.498 4.616 4.120 -0.003 0.000 0.286 63 V C -0.351 176.000 176.094 0.429 0.000 1.042 63 V CA -0.660 61.813 62.300 0.288 0.000 0.928 63 V CB 0.279 32.226 31.823 0.206 0.000 0.986 63 V HN 0.625 nan 8.190 nan 0.000 0.462 64 W N 2.784 124.195 121.300 0.184 0.000 2.998 64 W HA 0.740 5.399 4.660 -0.001 0.000 0.335 64 W C -1.199 175.389 176.519 0.115 0.000 1.110 64 W CA -1.078 56.377 57.345 0.183 0.000 1.230 64 W CB 1.042 30.599 29.460 0.163 0.000 1.405 64 W HN 0.485 nan 8.180 nan 0.000 0.493 65 D N 2.387 122.935 120.400 0.247 0.000 2.280 65 D HA 0.153 4.791 4.640 -0.003 0.000 0.236 65 D C 1.382 177.809 176.300 0.211 0.000 1.082 65 D CA -0.145 53.913 54.000 0.096 0.000 0.834 65 D CB 1.958 42.778 40.800 0.032 0.000 1.100 65 D HN 0.578 nan 8.370 nan 0.000 0.486 66 T N 1.612 116.262 114.554 0.160 0.000 3.007 66 T HA 0.033 4.381 4.350 -0.003 0.000 0.270 66 T C 1.397 176.143 174.700 0.077 0.000 1.107 66 T CA 0.591 62.791 62.100 0.166 0.000 1.118 66 T CB -0.380 68.521 68.868 0.055 0.000 0.889 66 T HN 0.801 nan 8.240 nan 0.000 0.506 67 A N 0.522 123.382 122.820 0.068 0.000 2.799 67 A HA 0.066 4.385 4.320 -0.003 0.000 0.287 67 A C 1.893 179.537 177.584 0.100 0.000 1.484 67 A CA 1.336 53.422 52.037 0.081 0.000 0.813 67 A CB -2.225 16.842 19.000 0.112 0.000 1.009 67 A HN 2.155 nan 8.150 nan 0.000 0.545 68 G N -2.875 105.961 108.800 0.059 0.000 2.199 68 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.254 68 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.254 68 G C 0.739 175.605 174.900 -0.055 0.000 0.982 68 G CA 0.980 46.123 45.100 0.072 0.000 0.632 68 G HN 0.953 nan 8.290 nan 0.000 0.529 69 Q N 0.535 120.264 119.800 -0.118 0.000 2.364 69 Q HA -0.063 4.275 4.340 -0.003 0.000 0.209 69 Q C 2.471 178.002 176.000 -0.782 0.000 0.977 69 Q CA 1.619 57.250 55.803 -0.287 0.000 0.885 69 Q CB -0.177 28.434 28.738 -0.212 0.000 0.941 69 Q HN 0.922 nan 8.270 nan 0.000 0.464 70 E N 0.759 120.483 120.200 -0.794 0.000 2.204 70 E HA -0.161 4.188 4.350 -0.003 0.000 0.194 70 E C 1.138 177.536 176.600 -0.338 0.000 0.989 70 E CA 0.980 56.969 56.400 -0.684 0.000 0.824 70 E CB -0.011 29.525 29.700 -0.273 0.000 0.756 70 E HN 0.282 nan 8.360 nan 0.000 0.477 71 K N -0.565 119.578 120.400 -0.429 0.000 2.168 71 K HA 0.145 4.464 4.320 -0.003 0.000 0.201 71 K C 1.672 177.933 176.600 -0.565 0.000 1.049 71 K CA 0.945 56.859 56.287 -0.621 0.000 0.974 71 K CB 0.082 31.872 32.500 -1.184 0.000 0.792 71 K HN 0.123 nan 8.250 nan 0.000 0.463 72 F N 0.290 120.221 119.950 -0.031 0.000 2.720 72 F HA 0.241 4.766 4.527 -0.003 0.000 0.301 72 F C 1.404 177.219 175.800 0.025 0.000 1.103 72 F CA -0.795 57.205 58.000 0.000 0.000 1.291 72 F CB 0.400 39.405 39.000 0.007 0.000 1.086 72 F HN -0.056 nan 8.300 nan 0.000 0.592 73 G N -0.137 108.755 108.800 0.154 0.000 2.525 73 G HA2 0.425 4.384 3.960 -0.003 0.000 0.287 73 G HA3 0.425 4.384 3.960 -0.003 0.000 0.287 73 G C 0.729 175.773 174.900 0.239 0.000 1.350 73 G CA -0.055 45.182 45.100 0.228 0.000 1.039 73 G HN 0.169 nan 8.290 nan 0.000 0.513 74 G N -1.300 107.642 108.800 0.236 0.000 3.596 74 G HA2 0.271 4.229 3.960 -0.003 0.000 0.274 74 G HA3 0.271 4.229 3.960 -0.003 0.000 0.274 74 G C 0.992 175.935 174.900 0.072 0.000 1.007 74 G CA -0.265 44.920 45.100 0.142 0.000 0.825 74 G HN 0.362 nan 8.290 nan 0.000 0.508 75 L N -0.027 121.207 121.223 0.017 0.000 2.599 75 L HA 0.183 4.522 4.340 -0.003 0.000 0.230 75 L C 1.735 178.439 176.870 -0.277 0.000 1.141 75 L CA -0.413 54.248 54.840 -0.298 0.000 0.877 75 L CB -0.276 41.334 42.059 -0.747 0.000 1.009 75 L HN 0.089 nan 8.230 nan 0.000 0.447 76 R N 0.149 120.639 120.500 -0.017 0.000 3.869 76 R HA -0.287 4.051 4.340 -0.003 0.000 0.424 76 R C 0.909 177.208 176.300 -0.002 0.000 0.241 76 R CA 1.930 58.051 56.100 0.035 0.000 1.351 76 R CB -1.551 28.752 30.300 0.006 0.000 0.979 76 R HN 0.181 nan 8.270 nan 0.000 0.572 77 D N 0.996 121.393 120.400 -0.005 0.000 2.350 77 D HA 0.021 4.660 4.640 -0.003 0.000 0.216 77 D C 1.767 178.044 176.300 -0.039 0.000 0.968 77 D CA 1.333 55.353 54.000 0.034 0.000 0.894 77 D CB -0.620 40.228 40.800 0.080 0.000 0.909 77 D HN 0.658 nan 8.370 nan 0.000 0.520 78 G N 0.291 108.972 108.800 -0.200 0.000 2.475 78 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.220 78 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.220 78 G C 1.247 175.996 174.900 -0.253 0.000 1.125 78 G CA 0.504 45.441 45.100 -0.272 0.000 0.755 78 G HN 0.352 nan 8.290 nan 0.000 0.565 79 Y N -1.160 119.081 120.300 -0.099 0.000 2.421 79 Y HA -0.007 4.541 4.550 -0.003 0.000 0.292 79 Y C 2.198 178.238 175.900 0.232 0.000 1.136 79 Y CA 1.070 59.140 58.100 -0.050 0.000 1.255 79 Y CB -0.182 38.091 38.460 -0.311 0.000 0.991 79 Y HN 0.364 nan 8.280 nan 0.000 0.552 80 Y N -2.490 118.047 120.300 0.395 0.000 2.581 80 Y HA 0.055 4.604 4.550 -0.002 0.000 0.271 80 Y C 2.274 178.360 175.900 0.309 0.000 1.100 80 Y CA -0.340 57.975 58.100 0.358 0.000 1.281 80 Y CB -0.014 38.591 38.460 0.241 0.000 1.237 80 Y HN -0.056 nan 8.280 nan 0.000 0.514 81 I N 1.203 121.981 120.570 0.348 0.000 2.182 81 I HA -0.479 3.689 4.170 -0.003 0.000 0.248 81 I C 1.865 178.125 176.117 0.239 0.000 1.073 81 I CA 1.899 63.337 61.300 0.229 0.000 1.335 81 I CB -0.051 38.019 38.000 0.117 0.000 1.031 81 I HN 0.410 nan 8.210 nan 0.000 0.420 82 Q N 0.628 120.592 119.800 0.273 0.000 2.369 82 Q HA 0.050 4.389 4.340 -0.003 0.000 0.206 82 Q C 0.861 177.152 176.000 0.486 0.000 0.963 82 Q CA 0.539 56.508 55.803 0.277 0.000 0.894 82 Q CB -0.177 28.583 28.738 0.037 0.000 0.965 82 Q HN 0.627 nan 8.270 nan 0.000 0.475 83 A N 0.953 124.123 122.820 0.583 0.000 2.477 83 A HA 0.021 4.340 4.320 -0.003 0.000 0.246 83 A C 0.561 178.283 177.584 0.229 0.000 1.078 83 A CA 0.024 52.291 52.037 0.383 0.000 0.770 83 A CB 0.467 19.587 19.000 0.200 0.000 1.011 83 A HN 0.265 nan 8.150 nan 0.000 0.494 84 Q N -0.154 119.766 119.800 0.199 0.000 2.280 84 Q HA 0.221 4.559 4.340 -0.003 0.000 0.228 84 Q C -0.021 176.029 176.000 0.083 0.000 0.857 84 Q CA 0.575 56.479 55.803 0.167 0.000 0.939 84 Q CB 0.573 29.473 28.738 0.269 0.000 1.114 84 Q HN 0.994 nan 8.270 nan 0.000 0.514 85 C N -3.062 116.268 119.300 0.049 0.000 3.306 85 C HA 0.952 5.410 4.460 -0.003 0.000 0.335 85 C C -1.368 173.566 174.990 -0.094 0.000 1.382 85 C CA -1.007 58.002 59.018 -0.015 0.000 1.254 85 C CB 1.120 28.858 27.740 -0.004 0.000 1.555 85 C HN 0.163 nan 8.230 nan 0.000 0.463 86 A N 0.450 123.187 122.820 -0.137 0.000 2.606 86 A HA 0.898 5.216 4.320 -0.003 0.000 0.293 86 A C -1.632 175.791 177.584 -0.269 0.000 1.082 86 A CA -0.523 51.376 52.037 -0.230 0.000 0.685 86 A CB 1.087 19.946 19.000 -0.236 0.000 1.284 86 A HN 1.148 nan 8.150 nan 0.000 0.408 87 I N 1.546 121.913 120.570 -0.340 0.000 2.466 87 I HA 0.405 4.574 4.170 -0.003 0.000 0.289 87 I C -1.002 174.876 176.117 -0.398 0.000 1.026 87 I CA -0.312 60.757 61.300 -0.384 0.000 1.078 87 I CB 1.791 39.514 38.000 -0.460 0.000 1.249 87 I HN 0.498 nan 8.210 nan 0.000 0.429 88 I N 6.547 126.898 120.570 -0.365 0.000 2.354 88 I HA 0.456 4.625 4.170 -0.003 0.000 0.292 88 I C -0.316 175.618 176.117 -0.305 0.000 0.989 88 I CA -0.371 60.703 61.300 -0.376 0.000 1.188 88 I CB 1.785 39.637 38.000 -0.246 0.000 1.342 88 I HN 0.522 nan 8.210 nan 0.000 0.457 89 M N 7.921 127.313 119.600 -0.346 0.000 2.535 89 M HA 0.630 5.109 4.480 -0.003 0.000 0.314 89 M C -1.537 174.741 176.300 -0.037 0.000 1.153 89 M CA -0.517 54.620 55.300 -0.271 0.000 0.924 89 M CB 2.033 34.375 32.600 -0.431 0.000 1.710 89 M HN 0.549 nan 8.290 nan 0.000 0.451 90 F N 0.370 120.221 119.950 -0.165 0.000 2.715 90 F HA 0.650 5.175 4.527 -0.003 0.000 0.318 90 F C -1.630 174.135 175.800 -0.058 0.000 1.141 90 F CA -1.124 56.840 58.000 -0.060 0.000 0.950 90 F CB 0.963 39.973 39.000 0.017 0.000 1.374 90 F HN 0.430 nan 8.300 nan 0.000 0.477 91 D N 1.539 121.965 120.400 0.043 0.000 2.373 91 D HA 0.267 4.906 4.640 -0.003 0.000 0.227 91 D C 1.027 177.334 176.300 0.010 0.000 1.091 91 D CA -0.425 53.542 54.000 -0.054 0.000 0.840 91 D CB 1.867 42.702 40.800 0.058 0.000 1.060 91 D HN 0.671 nan 8.370 nan 0.000 0.502 92 V N 2.079 121.896 119.914 -0.162 0.000 2.913 92 V HA -0.111 4.007 4.120 -0.003 0.000 0.260 92 V C 1.673 177.852 176.094 0.142 0.000 1.098 92 V CA 1.992 64.326 62.300 0.057 0.000 1.121 92 V CB -1.358 30.488 31.823 0.038 0.000 0.714 92 V HN 0.667 nan 8.190 nan 0.000 0.487 93 T N -3.572 111.034 114.554 0.087 0.000 3.100 93 T HA 0.181 4.530 4.350 -0.003 0.000 0.253 93 T C 0.968 175.729 174.700 0.102 0.000 1.118 93 T CA 0.751 62.904 62.100 0.088 0.000 1.058 93 T CB 0.041 68.945 68.868 0.059 0.000 0.953 93 T HN 0.534 nan 8.240 nan 0.000 0.515 94 S N 0.266 116.045 115.700 0.131 0.000 2.386 94 S HA 0.389 4.857 4.470 -0.003 0.000 0.152 94 S C 0.690 175.407 174.600 0.196 0.000 1.511 94 S CA -0.841 57.441 58.200 0.136 0.000 1.246 94 S CB 0.178 63.444 63.200 0.110 0.000 1.338 94 S HN 0.360 nan 8.310 nan 0.000 0.409 95 R N 1.126 121.758 120.500 0.220 0.000 2.341 95 R HA -0.021 4.318 4.340 -0.003 0.000 0.213 95 R C 1.915 178.347 176.300 0.221 0.000 1.082 95 R CA 0.963 57.231 56.100 0.279 0.000 1.017 95 R CB -0.208 30.266 30.300 0.289 0.000 0.860 95 R HN 0.497 nan 8.270 nan 0.000 0.473 96 V N 1.470 121.481 119.914 0.162 0.000 2.867 96 V HA -0.193 3.926 4.120 -0.003 0.000 0.260 96 V C 1.950 178.119 176.094 0.124 0.000 1.099 96 V CA 2.305 64.677 62.300 0.120 0.000 1.122 96 V CB -0.377 31.499 31.823 0.088 0.000 0.708 96 V HN 0.516 nan 8.190 nan 0.000 0.490 97 T N -3.122 111.543 114.554 0.185 0.000 3.113 97 T HA -0.168 4.181 4.350 -0.003 0.000 0.263 97 T C 1.589 176.410 174.700 0.202 0.000 1.143 97 T CA 1.247 63.477 62.100 0.217 0.000 1.090 97 T CB -0.506 68.527 68.868 0.275 0.000 0.922 97 T HN 0.637 nan 8.240 nan 0.000 0.521 98 Y N 1.496 121.751 120.300 -0.076 0.000 2.523 98 Y HA 0.331 4.880 4.550 -0.002 0.000 0.279 98 Y C 2.122 177.893 175.900 -0.215 0.000 1.139 98 Y CA -0.307 57.568 58.100 -0.374 0.000 1.296 98 Y CB -0.099 37.985 38.460 -0.627 0.000 1.045 98 Y HN 0.108 nan 8.280 nan 0.000 0.538 99 K N 0.517 120.822 120.400 -0.159 0.000 2.034 99 K HA -0.317 4.002 4.320 -0.003 0.000 0.214 99 K C 1.536 177.885 176.600 -0.418 0.000 1.051 99 K CA 2.238 58.388 56.287 -0.229 0.000 0.931 99 K CB -0.354 32.065 32.500 -0.136 0.000 0.715 99 K HN 0.271 nan 8.250 nan 0.000 0.446 100 N N -0.114 118.246 118.700 -0.566 0.000 2.461 100 N HA -0.027 4.711 4.740 -0.003 0.000 0.188 100 N C 1.222 176.214 175.510 -0.862 0.000 1.134 100 N CA 0.134 52.640 53.050 -0.906 0.000 0.878 100 N CB 0.333 37.905 38.487 -1.525 0.000 0.972 100 N HN 0.013 nan 8.380 nan 0.000 0.456 101 V N 1.519 121.109 119.914 -0.540 0.000 2.282 101 V HA -0.206 3.913 4.120 -0.003 0.000 0.249 101 V C -0.623 175.368 176.094 -0.172 0.000 1.057 101 V CA 1.905 64.072 62.300 -0.222 0.000 1.032 101 V CB -1.186 30.251 31.823 -0.642 0.000 0.645 101 V HN 0.304 nan 8.190 nan 0.000 0.447 102 P HA -0.088 nan 4.420 nan 0.000 0.216 102 P C 1.376 178.616 177.300 -0.101 0.000 1.150 102 P CA 1.293 64.313 63.100 -0.133 0.000 0.837 102 P CB -0.109 31.491 31.700 -0.168 0.000 0.786 103 N N -1.543 117.029 118.700 -0.213 0.000 2.084 103 N HA -0.151 4.587 4.740 -0.003 0.000 0.190 103 N C 1.676 177.147 175.510 -0.066 0.000 1.030 103 N CA 1.092 54.023 53.050 -0.198 0.000 0.849 103 N CB -0.796 37.479 38.487 -0.354 0.000 1.012 103 N HN 0.217 nan 8.380 nan 0.000 0.423 104 W N 1.509 122.769 121.300 -0.065 0.000 2.358 104 W HA -0.092 4.566 4.660 -0.003 0.000 0.303 104 W C 2.320 178.795 176.519 -0.073 0.000 1.208 104 W CA 0.660 57.962 57.345 -0.073 0.000 1.274 104 W CB -1.395 28.000 29.460 -0.108 0.000 1.138 104 W HN 0.428 nan 8.180 nan 0.000 0.515 105 H N -0.086 119.025 119.070 0.069 0.000 2.321 105 H HA -0.133 4.422 4.556 -0.003 0.000 0.300 105 H C 2.498 177.808 175.328 -0.030 0.000 1.087 105 H CA 1.354 57.395 56.048 -0.013 0.000 1.319 105 H CB 0.278 30.023 29.762 -0.028 0.000 1.379 105 H HN -0.229 nan 8.280 nan 0.000 0.501 106 R N 0.630 121.148 120.500 0.031 0.000 2.081 106 R HA -0.104 4.234 4.340 -0.003 0.000 0.235 106 R C 1.747 178.054 176.300 0.011 0.000 1.131 106 R CA 1.171 57.243 56.100 -0.047 0.000 0.960 106 R CB -0.544 29.723 30.300 -0.056 0.000 0.856 106 R HN 0.548 nan 8.270 nan 0.000 0.436 107 D N 0.717 121.150 120.400 0.055 0.000 2.117 107 D HA -0.093 4.545 4.640 -0.003 0.000 0.198 107 D C 2.133 178.441 176.300 0.014 0.000 0.982 107 D CA 0.780 54.846 54.000 0.110 0.000 0.828 107 D CB -0.152 40.825 40.800 0.294 0.000 0.967 107 D HN 0.149 nan 8.370 nan 0.000 0.464 108 L N 0.350 121.494 121.223 -0.133 0.000 2.046 108 L HA -0.139 4.200 4.340 -0.003 0.000 0.208 108 L C 2.514 179.372 176.870 -0.021 0.000 1.077 108 L CA 0.622 55.348 54.840 -0.191 0.000 0.747 108 L CB -0.264 41.671 42.059 -0.208 0.000 0.896 108 L HN -0.062 nan 8.230 nan 0.000 0.432 109 V N -0.289 119.640 119.914 0.025 0.000 2.453 109 V HA -0.235 3.884 4.120 -0.003 0.000 0.247 109 V C 2.609 178.721 176.094 0.029 0.000 1.048 109 V CA 1.684 64.002 62.300 0.030 0.000 1.049 109 V CB -0.642 31.178 31.823 -0.005 0.000 0.672 109 V HN 0.452 nan 8.190 nan 0.000 0.457 110 R N 0.015 120.535 120.500 0.034 0.000 2.075 110 R HA -0.107 4.231 4.340 -0.003 0.000 0.232 110 R C 2.094 178.439 176.300 0.076 0.000 1.126 110 R CA 1.749 57.879 56.100 0.049 0.000 0.963 110 R CB -0.172 30.163 30.300 0.057 0.000 0.858 110 R HN 0.380 nan 8.270 nan 0.000 0.435 111 V N -0.410 119.570 119.914 0.111 0.000 2.446 111 V HA -0.161 3.958 4.120 -0.003 0.000 0.244 111 V C 2.116 178.286 176.094 0.125 0.000 1.039 111 V CA 1.347 63.734 62.300 0.146 0.000 1.045 111 V CB 0.175 32.153 31.823 0.259 0.000 0.681 111 V HN 0.527 nan 8.190 nan 0.000 0.459 112 C N -1.739 117.624 119.300 0.105 0.000 2.700 112 C HA 0.235 4.693 4.460 -0.003 0.000 0.297 112 C C 1.322 176.353 174.990 0.069 0.000 1.293 112 C CA -0.441 58.634 59.018 0.095 0.000 1.756 112 C CB -0.125 27.669 27.740 0.090 0.000 2.210 112 C HN 0.669 nan 8.230 nan 0.000 0.553 113 E N 0.290 120.523 120.200 0.056 0.000 2.857 113 E HA -0.245 4.104 4.350 -0.003 0.000 0.341 113 E C 0.209 176.836 176.600 0.045 0.000 1.399 113 E CA 1.159 57.586 56.400 0.045 0.000 1.280 113 E CB -1.802 27.924 29.700 0.044 0.000 1.773 113 E HN 0.402 nan 8.360 nan 0.000 0.549 114 N N 2.426 121.150 118.700 0.041 0.000 2.617 114 N HA -0.003 4.736 4.740 -0.003 0.000 0.198 114 N C 0.501 176.030 175.510 0.033 0.000 1.317 114 N CA 0.630 53.702 53.050 0.037 0.000 0.892 114 N CB -0.875 37.629 38.487 0.028 0.000 1.041 114 N HN 0.328 nan 8.380 nan 0.000 0.450 115 I N -0.831 119.762 120.570 0.038 0.000 2.638 115 I HA 0.339 4.507 4.170 -0.003 0.000 0.286 115 I C -2.207 173.928 176.117 0.030 0.000 1.088 115 I CA -1.701 59.614 61.300 0.025 0.000 1.397 115 I CB 0.614 38.630 38.000 0.028 0.000 1.414 115 I HN -0.183 nan 8.210 nan 0.000 0.566 116 P HA 0.382 nan 4.420 nan 0.000 0.276 116 P C -0.906 176.470 177.300 0.127 0.000 1.230 116 P CA 0.078 63.222 63.100 0.073 0.000 0.776 116 P CB 1.263 32.907 31.700 -0.094 0.000 0.888 117 I N 2.558 123.242 120.570 0.191 0.000 2.533 117 I HA 0.385 4.553 4.170 -0.003 0.000 0.290 117 I C -0.239 175.830 176.117 -0.081 0.000 1.056 117 I CA -1.181 60.122 61.300 0.004 0.000 1.057 117 I CB 2.616 40.539 38.000 -0.127 0.000 1.240 117 I HN 0.081 nan 8.210 nan 0.000 0.423 118 V N 7.089 126.893 119.914 -0.183 0.000 2.604 118 V HA 0.540 4.658 4.120 -0.003 0.000 0.305 118 V C -1.196 174.719 176.094 -0.299 0.000 1.043 118 V CA -0.695 61.403 62.300 -0.337 0.000 0.888 118 V CB 2.167 33.819 31.823 -0.286 0.000 0.995 118 V HN 0.554 nan 8.190 nan 0.000 0.429 119 L N 7.528 128.596 121.223 -0.259 0.000 2.275 119 L HA 0.664 5.002 4.340 -0.003 0.000 0.288 119 L C -0.556 176.204 176.870 -0.183 0.000 1.046 119 L CA 0.315 55.081 54.840 -0.122 0.000 0.805 119 L CB 0.844 42.939 42.059 0.061 0.000 1.193 119 L HN 0.804 nan 8.230 nan 0.000 0.426 120 C N 4.061 123.211 119.300 -0.250 0.000 2.319 120 C HA 0.713 5.171 4.460 -0.003 0.000 0.323 120 C C 0.719 175.398 174.990 -0.519 0.000 1.277 120 C CA -0.889 57.855 59.018 -0.457 0.000 1.517 120 C CB 0.570 27.960 27.740 -0.584 0.000 2.206 120 C HN 0.989 nan 8.230 nan 0.000 0.486 121 G N 3.207 111.628 108.800 -0.631 0.000 2.404 121 G HA2 0.294 4.253 3.960 -0.003 0.000 0.316 121 G HA3 0.294 4.253 3.960 -0.003 0.000 0.316 121 G C -0.372 174.219 174.900 -0.515 0.000 1.074 121 G CA 0.000 44.594 45.100 -0.844 0.000 0.989 121 G HN 0.705 nan 8.290 nan 0.000 0.430 122 N N 1.670 120.063 118.700 -0.511 0.000 2.479 122 N HA 0.172 4.910 4.740 -0.003 0.000 0.285 122 N C 0.079 175.514 175.510 -0.126 0.000 1.075 122 N CA -0.303 52.603 53.050 -0.240 0.000 0.967 122 N CB 1.075 39.424 38.487 -0.230 0.000 1.137 122 N HN 0.279 nan 8.380 nan 0.000 0.472 123 K N 2.723 123.120 120.400 -0.005 0.000 2.187 123 K HA 0.170 4.488 4.320 -0.003 0.000 0.242 123 K C -0.084 176.538 176.600 0.037 0.000 1.179 123 K CA -0.437 55.865 56.287 0.024 0.000 1.097 123 K CB 0.258 32.791 32.500 0.055 0.000 1.634 123 K HN 0.324 nan 8.250 nan 0.000 0.335 124 V N 1.396 121.320 119.914 0.017 0.000 3.549 124 V HA -0.168 3.951 4.120 -0.003 0.000 0.300 124 V C 1.296 177.417 176.094 0.044 0.000 1.154 124 V CA 0.386 62.706 62.300 0.033 0.000 1.268 124 V CB 0.261 32.098 31.823 0.023 0.000 1.054 124 V HN 0.718 nan 8.190 nan 0.000 0.501 125 D N 2.120 122.550 120.400 0.049 0.000 3.402 125 D HA -0.095 4.544 4.640 -0.003 0.000 0.241 125 D C -0.271 176.052 176.300 0.038 0.000 1.185 125 D CA 0.840 54.867 54.000 0.045 0.000 1.661 125 D CB -0.448 40.380 40.800 0.045 0.000 1.198 125 D HN 0.313 nan 8.370 nan 0.000 0.553 126 I N 1.925 122.516 120.570 0.034 0.000 2.284 126 I HA -0.096 4.072 4.170 -0.003 0.000 0.218 126 I C -0.593 175.540 176.117 0.027 0.000 1.373 126 I CA -0.509 60.808 61.300 0.029 0.000 1.467 126 I CB -0.153 37.865 38.000 0.032 0.000 1.879 126 I HN -0.162 nan 8.210 nan 0.000 0.366 127 K N 2.548 122.960 120.400 0.021 0.000 3.414 127 K HA 0.062 4.380 4.320 -0.003 0.000 0.297 127 K C 0.267 176.873 176.600 0.011 0.000 0.885 127 K CA 0.240 56.535 56.287 0.014 0.000 1.051 127 K CB -0.507 31.995 32.500 0.004 0.000 1.158 127 K HN 0.304 nan 8.250 nan 0.000 0.365 128 D N 1.063 121.473 120.400 0.018 0.000 2.540 128 D HA 0.123 4.762 4.640 -0.003 0.000 0.251 128 D C -1.029 175.284 176.300 0.022 0.000 1.159 128 D CA -0.684 53.326 54.000 0.017 0.000 0.974 128 D CB 0.156 40.968 40.800 0.020 0.000 0.996 128 D HN -0.107 nan 8.370 nan 0.000 0.512 129 R N 2.293 122.804 120.500 0.017 0.000 2.695 129 R HA 0.273 4.611 4.340 -0.003 0.000 0.288 129 R C -0.527 175.780 176.300 0.013 0.000 1.344 129 R CA -0.370 55.745 56.100 0.024 0.000 1.005 129 R CB 0.420 30.743 30.300 0.038 0.000 1.233 129 R HN -0.027 nan 8.270 nan 0.000 0.442 130 K N 2.872 123.279 120.400 0.011 0.000 2.481 130 K HA 0.186 4.504 4.320 -0.003 0.000 0.210 130 K C 0.492 177.097 176.600 0.008 0.000 1.161 130 K CA 0.408 56.697 56.287 0.002 0.000 1.023 130 K CB 1.002 33.501 32.500 -0.003 0.000 0.971 130 K HN 0.334 nan 8.250 nan 0.000 0.577 131 V N 1.039 120.962 119.914 0.016 0.000 3.174 131 V HA -0.001 4.118 4.120 -0.003 0.000 0.254 131 V C 0.734 176.842 176.094 0.024 0.000 1.120 131 V CA 1.033 63.343 62.300 0.015 0.000 1.114 131 V CB -0.281 31.551 31.823 0.015 0.000 0.756 131 V HN 0.331 nan 8.190 nan 0.000 0.467 132 K N -0.486 119.939 120.400 0.042 0.000 3.186 132 K HA -0.344 3.974 4.320 -0.003 0.000 0.302 132 K C 1.310 177.947 176.600 0.062 0.000 1.160 132 K CA 0.986 57.314 56.287 0.069 0.000 0.911 132 K CB -1.379 31.164 32.500 0.072 0.000 1.228 132 K HN 0.625 nan 8.250 nan 0.000 0.430 133 A N 0.704 123.540 122.820 0.027 0.000 2.167 133 A HA -0.086 4.233 4.320 -0.003 0.000 0.214 133 A C 1.583 179.152 177.584 -0.026 0.000 1.151 133 A CA 0.965 52.997 52.037 -0.008 0.000 0.735 133 A CB -0.055 18.933 19.000 -0.021 0.000 0.802 133 A HN 0.305 nan 8.150 nan 0.000 0.467 134 K N 0.255 120.672 120.400 0.027 0.000 2.525 134 K HA -0.015 4.304 4.320 -0.003 0.000 0.192 134 K C 1.147 177.828 176.600 0.135 0.000 1.029 134 K CA 1.041 57.362 56.287 0.057 0.000 1.029 134 K CB 0.056 32.621 32.500 0.107 0.000 0.814 134 K HN 0.616 nan 8.250 nan 0.000 0.503 135 S N -1.048 114.727 115.700 0.125 0.000 2.787 135 S HA 0.159 4.628 4.470 -0.003 0.000 0.255 135 S C 1.386 176.042 174.600 0.093 0.000 1.051 135 S CA -0.456 57.922 58.200 0.296 0.000 1.124 135 S CB 0.161 63.609 63.200 0.414 0.000 1.104 135 S HN -0.017 nan 8.310 nan 0.000 0.623 136 I N 2.230 122.782 120.570 -0.030 0.000 2.394 136 I HA -0.022 4.146 4.170 -0.003 0.000 0.251 136 I C 1.959 177.972 176.117 -0.174 0.000 1.136 136 I CA 1.018 62.297 61.300 -0.034 0.000 1.425 136 I CB -0.874 37.092 38.000 -0.057 0.000 1.079 136 I HN 0.241 nan 8.210 nan 0.000 0.425 137 V N -0.209 119.443 119.914 -0.436 0.000 3.510 137 V HA -0.120 3.999 4.120 -0.003 0.000 0.270 137 V C 1.873 177.569 176.094 -0.662 0.000 1.201 137 V CA 0.925 62.898 62.300 -0.545 0.000 1.166 137 V CB -0.984 30.450 31.823 -0.649 0.000 0.825 137 V HN 0.215 nan 8.190 nan 0.000 0.484 138 F N -0.902 118.818 119.950 -0.383 0.000 2.619 138 F HA 0.119 4.644 4.527 -0.002 0.000 0.293 138 F C 2.293 177.676 175.800 -0.694 0.000 1.119 138 F CA 0.570 58.161 58.000 -0.681 0.000 1.445 138 F CB -0.189 38.168 39.000 -1.073 0.000 1.119 138 F HN 0.203 nan 8.300 nan 0.000 0.573 139 H N -0.175 118.718 119.070 -0.294 0.000 2.343 139 H HA -0.066 4.489 4.556 -0.002 0.000 0.303 139 H C 2.467 177.735 175.328 -0.100 0.000 1.068 139 H CA 1.425 57.407 56.048 -0.110 0.000 1.359 139 H CB -0.034 29.722 29.762 -0.010 0.000 1.402 139 H HN -0.070 nan 8.280 nan 0.000 0.515 140 R N 2.203 122.709 120.500 0.010 0.000 2.196 140 R HA -0.228 4.110 4.340 -0.003 0.000 0.227 140 R C 1.264 177.543 176.300 -0.035 0.000 1.108 140 R CA 1.949 58.030 56.100 -0.031 0.000 0.884 140 R CB -0.648 29.604 30.300 -0.080 0.000 0.839 140 R HN 0.281 nan 8.270 nan 0.000 0.431 141 K N 0.033 120.397 120.400 -0.060 0.000 2.470 141 K HA -0.333 3.985 4.320 -0.003 0.000 0.104 141 K C 0.887 177.480 176.600 -0.011 0.000 1.194 141 K CA 3.019 59.288 56.287 -0.031 0.000 0.725 141 K CB -0.104 32.385 32.500 -0.018 0.000 0.445 141 K HN 0.492 nan 8.250 nan 0.000 1.067 142 K N -2.026 118.376 120.400 0.003 0.000 3.114 142 K HA -0.050 4.268 4.320 -0.003 0.000 0.265 142 K C 1.386 177.998 176.600 0.021 0.000 2.535 142 K CA 0.391 56.684 56.287 0.010 0.000 1.519 142 K CB -0.663 31.846 32.500 0.015 0.000 2.789 142 K HN 0.604 nan 8.250 nan 0.000 0.450 143 N N 2.592 121.320 118.700 0.047 0.000 2.018 143 N HA -0.200 4.538 4.740 -0.003 0.000 0.197 143 N C 0.391 175.928 175.510 0.043 0.000 1.071 143 N CA 1.362 54.463 53.050 0.086 0.000 0.887 143 N CB -1.035 37.559 38.487 0.178 0.000 1.077 143 N HN 0.121 nan 8.380 nan 0.000 0.469 144 L N 0.330 121.550 121.223 -0.005 0.000 2.426 144 L HA 0.106 4.445 4.340 -0.003 0.000 0.271 144 L C 0.626 177.371 176.870 -0.207 0.000 1.169 144 L CA -0.538 54.217 54.840 -0.142 0.000 0.836 144 L CB 0.393 42.315 42.059 -0.228 0.000 1.112 144 L HN 0.449 nan 8.230 nan 0.000 0.465 145 Q N 2.409 121.960 119.800 -0.413 0.000 2.311 145 Q HA 0.078 4.417 4.340 -0.003 0.000 0.272 145 Q C -1.408 174.284 176.000 -0.514 0.000 1.012 145 Q CA 0.436 55.844 55.803 -0.660 0.000 0.891 145 Q CB 0.542 28.378 28.738 -1.504 0.000 1.201 145 Q HN 0.371 nan 8.270 nan 0.000 0.391 146 Y N 4.124 124.038 120.300 -0.644 0.000 2.446 146 Y HA 0.566 5.114 4.550 -0.003 0.000 0.345 146 Y C -1.871 173.592 175.900 -0.729 0.000 0.984 146 Y CA -0.906 56.869 58.100 -0.543 0.000 1.058 146 Y CB 1.229 39.437 38.460 -0.419 0.000 1.220 146 Y HN 0.716 nan 8.280 nan 0.000 0.455 147 Y N 3.389 122.957 120.300 -1.219 0.000 2.504 147 Y HA 0.306 4.855 4.550 -0.003 0.000 0.344 147 Y C -0.650 174.596 175.900 -1.089 0.000 1.023 147 Y CA -1.197 56.368 58.100 -0.893 0.000 1.020 147 Y CB 1.736 39.883 38.460 -0.522 0.000 1.282 147 Y HN 0.552 nan 8.280 nan 0.000 0.454 148 D N 4.439 124.603 120.400 -0.394 0.000 2.255 148 D HA 0.553 5.191 4.640 -0.003 0.000 0.249 148 D C -0.340 175.930 176.300 -0.050 0.000 1.078 148 D CA 0.101 54.008 54.000 -0.154 0.000 0.896 148 D CB 1.899 42.828 40.800 0.216 0.000 1.194 148 D HN 0.593 nan 8.370 nan 0.000 0.429 149 I N -2.422 118.158 120.570 0.017 0.000 3.191 149 I HA 0.688 4.856 4.170 -0.003 0.000 0.313 149 I C -1.071 175.235 176.117 0.314 0.000 1.193 149 I CA -0.777 60.629 61.300 0.175 0.000 0.968 149 I CB 2.521 40.570 38.000 0.082 0.000 1.262 149 I HN 0.230 nan 8.210 nan 0.000 0.456 150 S N 1.057 117.046 115.700 0.482 0.000 2.542 150 S HA 0.672 5.141 4.470 -0.003 0.000 0.276 150 S C 0.156 174.901 174.600 0.242 0.000 1.148 150 S CA 0.041 58.440 58.200 0.333 0.000 0.886 150 S CB 1.868 65.192 63.200 0.207 0.000 1.109 150 S HN 1.126 nan 8.310 nan 0.000 0.458 151 A N 3.071 126.015 122.820 0.207 0.000 2.209 151 A HA 0.180 4.499 4.320 -0.003 0.000 0.212 151 A C 0.963 178.469 177.584 -0.130 0.000 1.158 151 A CA 0.666 52.719 52.037 0.025 0.000 0.742 151 A CB -0.314 18.796 19.000 0.183 0.000 0.790 151 A HN 0.614 nan 8.150 nan 0.000 0.472 152 K N 0.851 121.215 120.400 -0.061 0.000 2.273 152 K HA 0.293 4.611 4.320 -0.003 0.000 0.287 152 K C -0.271 176.274 176.600 -0.092 0.000 1.089 152 K CA 0.401 56.649 56.287 -0.065 0.000 0.909 152 K CB -0.110 32.371 32.500 -0.032 0.000 1.123 152 K HN 0.184 nan 8.250 nan 0.000 0.473 153 S N 3.259 118.884 115.700 -0.126 0.000 3.586 153 S HA -0.180 4.288 4.470 -0.003 0.000 0.309 153 S C -0.267 174.232 174.600 -0.169 0.000 1.195 153 S CA 0.972 59.106 58.200 -0.110 0.000 0.895 153 S CB -1.962 61.212 63.200 -0.043 0.000 0.983 153 S HN 1.144 nan 8.310 nan 0.000 0.563 154 N N -0.873 117.576 118.700 -0.418 0.000 2.707 154 N HA -0.258 4.481 4.740 -0.003 0.000 0.253 154 N C -0.223 175.127 175.510 -0.267 0.000 0.998 154 N CA 0.710 53.285 53.050 -0.792 0.000 0.751 154 N CB -0.829 37.347 38.487 -0.518 0.000 0.920 154 N HN 0.665 nan 8.380 nan 0.000 0.539 155 Y N 1.881 122.063 120.300 -0.196 0.000 2.650 155 Y HA -0.053 4.496 4.550 -0.003 0.000 0.331 155 Y C 1.046 177.073 175.900 0.213 0.000 1.165 155 Y CA 0.070 58.188 58.100 0.029 0.000 1.473 155 Y CB 0.098 38.579 38.460 0.036 0.000 1.224 155 Y HN 0.210 nan 8.280 nan 0.000 0.533 156 N N 3.868 122.399 118.700 -0.283 0.000 2.678 156 N HA -0.311 4.428 4.740 -0.003 0.000 0.250 156 N C 0.618 176.222 175.510 0.156 0.000 1.136 156 N CA 1.352 54.267 53.050 -0.227 0.000 0.757 156 N CB -1.480 36.692 38.487 -0.524 0.000 1.135 156 N HN 0.652 nan 8.380 nan 0.000 0.565 157 F N 1.010 121.028 119.950 0.114 0.000 2.307 157 F HA -0.149 4.377 4.527 -0.003 0.000 0.301 157 F C 2.123 178.215 175.800 0.487 0.000 1.076 157 F CA 1.698 59.928 58.000 0.383 0.000 1.383 157 F CB -0.065 39.155 39.000 0.366 0.000 1.055 157 F HN 0.275 nan 8.300 nan 0.000 0.526 158 E N -1.272 119.237 120.200 0.515 0.000 2.415 158 E HA -0.016 4.333 4.350 -0.003 0.000 0.197 158 E C 1.752 178.469 176.600 0.195 0.000 1.007 158 E CA 0.252 56.973 56.400 0.535 0.000 0.890 158 E CB -0.425 29.633 29.700 0.595 0.000 0.891 158 E HN -0.034 nan 8.360 nan 0.000 0.496 159 K N 1.000 121.338 120.400 -0.103 0.000 2.020 159 K HA -0.076 4.242 4.320 -0.003 0.000 0.212 159 K C -0.638 175.558 176.600 -0.673 0.000 1.050 159 K CA 1.646 57.609 56.287 -0.540 0.000 0.929 159 K CB -1.670 30.249 32.500 -0.968 0.000 0.714 159 K HN 0.235 nan 8.250 nan 0.000 0.443 160 P HA -0.121 nan 4.420 nan 0.000 0.215 160 P C 1.406 178.460 177.300 -0.411 0.000 1.157 160 P CA 1.311 64.106 63.100 -0.507 0.000 0.868 160 P CB -0.142 31.211 31.700 -0.579 0.000 0.788 161 F N -1.472 118.293 119.950 -0.307 0.000 2.186 161 F HA -0.105 4.420 4.527 -0.003 0.000 0.299 161 F C 2.226 177.932 175.800 -0.157 0.000 1.090 161 F CA 0.686 58.416 58.000 -0.450 0.000 1.307 161 F CB -1.281 37.248 39.000 -0.786 0.000 1.019 161 F HN -0.151 nan 8.300 nan 0.000 0.489 162 L N -0.717 120.450 121.223 -0.094 0.000 2.017 162 L HA -0.193 4.146 4.340 -0.003 0.000 0.208 162 L C 2.140 178.900 176.870 -0.183 0.000 1.073 162 L CA 1.703 56.240 54.840 -0.503 0.000 0.745 162 L CB -1.012 40.617 42.059 -0.717 0.000 0.894 162 L HN 0.322 nan 8.230 nan 0.000 0.432 163 W N -0.109 121.051 121.300 -0.234 0.000 2.355 163 W HA -0.204 4.455 4.660 -0.003 0.000 0.309 163 W C 2.233 178.694 176.519 -0.097 0.000 1.206 163 W CA 2.104 59.384 57.345 -0.108 0.000 1.284 163 W CB -0.224 29.246 29.460 0.017 0.000 1.145 163 W HN 0.125 nan 8.180 nan 0.000 0.502 164 L N 0.329 121.564 121.223 0.020 0.000 2.017 164 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 164 L C 2.751 179.520 176.870 -0.169 0.000 1.073 164 L CA 1.463 56.225 54.840 -0.131 0.000 0.745 164 L CB -1.528 40.492 42.059 -0.065 0.000 0.894 164 L HN 0.085 nan 8.230 nan 0.000 0.432 165 A N 0.236 123.081 122.820 0.041 0.000 1.883 165 A HA -0.244 4.075 4.320 -0.003 0.000 0.217 165 A C 2.379 179.887 177.584 -0.127 0.000 1.186 165 A CA 1.771 53.833 52.037 0.042 0.000 0.624 165 A CB -0.568 18.595 19.000 0.271 0.000 0.822 165 A HN 0.326 nan 8.150 nan 0.000 0.444 166 R N -0.589 119.800 120.500 -0.185 0.000 2.105 166 R HA -0.117 4.222 4.340 -0.003 0.000 0.239 166 R C 2.045 178.171 176.300 -0.290 0.000 1.135 166 R CA 1.480 57.449 56.100 -0.218 0.000 0.967 166 R CB -0.176 29.976 30.300 -0.247 0.000 0.861 166 R HN 0.343 nan 8.270 nan 0.000 0.442 167 K N 0.605 120.735 120.400 -0.450 0.000 2.103 167 K HA -0.040 4.279 4.320 -0.003 0.000 0.204 167 K C 2.132 178.543 176.600 -0.314 0.000 1.052 167 K CA 0.958 56.974 56.287 -0.451 0.000 0.945 167 K CB -0.182 31.900 32.500 -0.698 0.000 0.722 167 K HN 0.218 nan 8.250 nan 0.000 0.443 168 L N 1.063 122.071 121.223 -0.359 0.000 2.093 168 L HA -0.060 4.278 4.340 -0.003 0.000 0.208 168 L C 2.261 179.022 176.870 -0.183 0.000 1.085 168 L CA 0.993 55.587 54.840 -0.410 0.000 0.755 168 L CB -0.371 41.077 42.059 -1.018 0.000 0.904 168 L HN 0.146 nan 8.230 nan 0.000 0.435 169 I N -4.039 116.467 120.570 -0.107 0.000 3.860 169 I HA 0.369 4.537 4.170 -0.003 0.000 0.319 169 I C 1.247 177.354 176.117 -0.016 0.000 1.279 169 I CA 0.472 61.785 61.300 0.022 0.000 1.220 169 I CB -0.104 37.941 38.000 0.076 0.000 1.027 169 I HN 0.197 nan 8.210 nan 0.000 0.428 170 G N 2.297 111.054 108.800 -0.071 0.000 2.221 170 G HA2 -0.290 3.669 3.960 -0.003 0.000 0.265 170 G HA3 -0.290 3.669 3.960 -0.003 0.000 0.265 170 G C -0.405 174.465 174.900 -0.049 0.000 1.041 170 G CA 0.599 45.658 45.100 -0.067 0.000 0.807 170 G HN 0.610 nan 8.290 nan 0.000 0.502 171 D N -0.570 119.798 120.400 -0.052 0.000 2.440 171 D HA 0.503 5.142 4.640 -0.003 0.000 0.252 171 D C -0.984 175.287 176.300 -0.047 0.000 1.180 171 D CA -2.200 51.781 54.000 -0.032 0.000 0.894 171 D CB 1.473 42.270 40.800 -0.005 0.000 1.111 171 D HN 0.051 nan 8.370 nan 0.000 0.544 172 P HA -0.030 nan 4.420 nan 0.000 0.222 172 P C 0.574 177.857 177.300 -0.029 0.000 1.147 172 P CA 0.686 63.758 63.100 -0.045 0.000 0.790 172 P CB 0.336 32.018 31.700 -0.029 0.000 0.780 173 N N -0.731 117.960 118.700 -0.015 0.000 2.314 173 N HA 0.039 4.778 4.740 -0.003 0.000 0.200 173 N C 0.415 175.926 175.510 0.002 0.000 1.135 173 N CA -0.119 52.929 53.050 -0.003 0.000 0.835 173 N CB -0.132 38.359 38.487 0.006 0.000 0.989 173 N HN 0.173 nan 8.380 nan 0.000 0.478 174 L N 1.761 122.979 121.223 -0.008 0.000 2.456 174 L HA 0.081 4.419 4.340 -0.003 0.000 0.272 174 L C 0.030 176.894 176.870 -0.010 0.000 1.189 174 L CA 0.683 55.530 54.840 0.013 0.000 0.846 174 L CB 0.453 42.517 42.059 0.009 0.000 1.111 174 L HN -0.039 nan 8.230 nan 0.000 0.475 175 E N 4.505 124.740 120.200 0.058 0.000 2.331 175 E HA 0.326 4.675 4.350 -0.003 0.000 0.275 175 E C -1.183 175.582 176.600 0.275 0.000 0.895 175 E CA -0.393 56.044 56.400 0.061 0.000 0.753 175 E CB 1.526 31.267 29.700 0.069 0.000 1.216 175 E HN 0.501 nan 8.360 nan 0.000 0.434 176 F N 0.914 120.926 119.950 0.103 0.000 2.370 176 F HA 0.473 4.999 4.527 -0.002 0.000 0.324 176 F C 0.963 176.839 175.800 0.126 0.000 1.116 176 F CA -0.822 57.265 58.000 0.145 0.000 1.123 176 F CB 1.352 40.466 39.000 0.189 0.000 1.238 176 F HN 0.201 nan 8.300 nan 0.000 0.536 177 V N 0.000 120.103 119.914 0.315 0.000 2.409 177 V HA 0.000 4.119 4.120 -0.003 0.000 0.244 177 V CA 0.000 62.416 62.300 0.193 0.000 1.235 177 V CB 0.000 31.910 31.823 0.146 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556